(4-nitronaphthalen-1-yl) acetate

C12H9NO4 — CID 14082591

IUPAC(4-nitronaphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C12H9NO4/c1-8(14)17-12-7-6-11(13(15)16)9-4-2-3-5-10(9)12/h2-7H,1H3
InChIKeyDYIWFHGPUXIKED-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.67
Rot. Bonds2

About (4-nitronaphthalen-1-yl) acetate

(4-nitronaphthalen-1-yl) acetate (PubChem CID 14082591) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (4-nitronaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-nitronaphthalen-1-yl) acetate
PubChem CID14082591
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(4-nitronaphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C12H9NO4/c1-8(14)17-12-7-6-11(13(15)16)9-4-2-3-5-10(9)12/h2-7H,1H3
InChIKeyDYIWFHGPUXIKED-UHFFFAOYSA-N
XLogP2.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitronaphthalen-1-yl) acetate?
The IUPAC name of (4-nitronaphthalen-1-yl) acetate (CID 14082591) is (4-nitronaphthalen-1-yl) acetate.
What is the SMILES notation for (4-nitronaphthalen-1-yl) acetate?
The canonical SMILES for (4-nitronaphthalen-1-yl) acetate is CC(=O)Oc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (4-nitronaphthalen-1-yl) acetate?
The InChIKey is DYIWFHGPUXIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-8(14)17-12-7-6-11(13(15)16)9-4-2-3-5-10(9)12/h2-7H,1H3.
What are the key properties of (4-nitronaphthalen-1-yl) acetate?
(4-nitronaphthalen-1-yl) acetate has a molecular weight of 231.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitronaphthalen-1-yl) acetate is sourced from PubChem (CID 14082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).